[Pw_forum] spin-polarized calculation in optimizing lattice

[Eyvaz Isaev]

Dear Wenmei,

Yes, of course, if you have a magnetic system, you should carry out
spin-polarized calculations. But, as magnetic calculations are twice
expensive, you can first try relax nonmagnetic  system and then turn on
magnetism using basis vectors and atomic positions you obtained.

 
Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: 明文美 <iphyboy at hotmail.com>
To: pw_forum at pwscf.org
Sent: Saturday, August 2, 2008 7:03:25 PM
Subject: [Pw_forum] spin-polarized calculation in optimizing lattice

 Dear all:
 
       I  have a very step-in question: when optimizing the lattice,should the magnetism calculation be included ? or just the none spin-polarized calculation is OK ? I think that for a solid possessing magnetism the magnetism calculation should be used to obtain the relaxed lattice in optimizing lattice. am I right?
 
Any suggestion is greatly appreciated .
Thanks very much !
 
Wenmei Ming  

________________________________
使用新一代 Windows Live Messenger 轻松交流和共享！ 立刻下载！


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080802/e7275d58/attachment.htm